Corydaline
PubChem CID: 101301
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| Compound Synonyms | Corydaline, 518-69-4, (+)-Corydaline, (+/-)-Corydaline, d-Corydaline, Corydaline, (+/-)-, Corydaline DL-form [MI], NSC-298182, 6MUC9717YK, (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline, CHEBI:14027, 08N392L8VX, NSC 406036, (13SR,13Ars)-5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-6H-dibenzo(a,g)-quinolizine, 6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13R,13aS)-rel-, 6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, trans-(+/-)-, 2,3,9,10-tetramethoxy-13beta-methyl-13abeta-berbine, Berbine, 2,3,9,10-tetramethoxy-13-methyl-, 6018-35-5, (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline, (+)-Corydaline, Corydalin, BRN 0096972, UNII-6MUC9717YK, UNII-08N392L8VX, NSC-406036, (+)Corydaline, 6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-trans)-, (+)- Corydaline, Corydaline (Standard), CORYDALINE [MI], 5-21-06-00173 (Beilstein Handbook Reference), 6H-Dibenzo(a,g)quinolizine, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-13-methyl-, (13S-E)-, SCHEMBL230676, MEGxp0_000624, CHEMBL2165401, ACon0_001192, ACon1_000349, HY-N0923R, 13abeta-Berbine, 2,3,9,10-tetramethoxy-13alpha-methyl-, DTXSID90199735, TCMDC-143075, 13a-beta-Berbine, 2,3,9,10-tetramethoxy-13-alpha-methyl-, Berbine, 2,3,9,10-tetramethoxy-13beta-methyl-, (+/-)-, EX-A6789, HY-N0923, MSK170239, s9252, AKOS030242363, CCG-208480, CS-4248, FC52358, AC-35003, DA-62466, NS00094840, 7,8,13,13.ALPHA.-TETRAHYDROCORYDALINE, SR-05000002225, SR-05000002225-2, BRD-K13148078-001-01-2, Q15410920, (+)-CorydalineCorydalin, (+/-)-Corydaline, d-Corydaline, BERBINE, 2,3,9,10-TETRAMETHOXY-13.BETA.-METHYL-, (+/-)-, (13S,13AR)-5,8,13,13A-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-6H-DIBENZO(A,G)-QUINOLIZINE, 6H-DIBENZO(A,G)QUINOLIZINE, 5,8,13,13A-TETRAHYDRO-2,3,9,10-TETRAMETHOXY-13-METHYL-, (13S,13AR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CCCCC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCCN[C@@H]c6cc%10OC)))))[C@@H]C)ccC6)cOC))ccc6))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CCCCC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42275, P81908, Q7Z1V1 |
| Iupac Name | (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H27NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1c3ccccc3CCN1C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VRSRXLJTYQVOHC-YEJXKQKISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.905 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.305 |
| Synonyms | corydaline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC |
| Compound Name | Corydaline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 369.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.444647088888889 |
| Inchi | InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)OC)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dovyalis Hebecarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eremophila Oppositifolia (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Ixeris Repens (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Taxillus Yadoriki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all